REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fmo_1_B DATA FIRST_RESID 69 DATA SEQUENCE NLVDNTNQVE VLQRDPNSPL YSVKSFEELR LKPQLLQGVY AMGFNRPSKI DATA SEQUENCE QENALPLMLA EPPQNLIAQS QSGTGKTAAF VLAMLSQVEP ANKYPQCLCL DATA SEQUENCE SPTYELALQT GKVIEQMGKF YPELKLAYAV RGNKLERGQK ISEQIVIGTP DATA SEQUENCE GTVLDWCSKL KFIDPKKIKV FVLDEADVMI ATQGHQDQSI RIQRMLPRNC DATA SEQUENCE QMLLFSATFE DSVWKFAQKV VPDPNVIKLK RE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 69 N HA 0.000 nan 4.740 nan 0.000 0.220 69 N C 0.000 175.502 175.510 -0.013 0.000 1.280 69 N CA 0.000 53.055 53.050 0.009 0.000 0.885 69 N CB 0.000 38.501 38.487 0.023 0.000 1.341 70 L N 2.539 123.746 121.223 -0.028 0.000 2.331 70 L HA 0.453 4.793 4.340 -0.001 0.000 0.278 70 L C -0.442 176.414 176.870 -0.023 0.000 1.106 70 L CA -0.536 54.279 54.840 -0.041 0.000 0.824 70 L CB 1.020 43.040 42.059 -0.065 0.000 1.142 70 L HN 0.095 nan 8.230 nan 0.000 0.443 71 V N 2.735 122.638 119.914 -0.019 0.000 2.546 71 V HA 0.099 4.218 4.120 -0.001 0.000 0.284 71 V C 0.159 176.246 176.094 -0.012 0.000 1.050 71 V CA -0.673 61.621 62.300 -0.010 0.000 0.981 71 V CB 1.409 33.230 31.823 -0.003 0.000 0.990 71 V HN 0.626 nan 8.190 nan 0.000 0.474 72 D N 3.733 124.127 120.400 -0.009 0.000 2.372 72 D HA 0.171 4.810 4.640 -0.001 0.000 0.243 72 D C 0.042 176.336 176.300 -0.010 0.000 1.121 72 D CA 0.322 54.316 54.000 -0.011 0.000 0.898 72 D CB 0.682 41.477 40.800 -0.008 0.000 1.202 72 D HN 0.560 nan 8.370 nan 0.000 0.428 73 N N 0.782 119.474 118.700 -0.013 0.000 2.747 73 N HA 0.002 4.741 4.740 -0.001 0.000 0.262 73 N C 0.256 175.756 175.510 -0.016 0.000 1.261 73 N CA -0.170 52.872 53.050 -0.013 0.000 0.809 73 N CB 0.903 39.382 38.487 -0.013 0.000 1.450 73 N HN 0.053 nan 8.380 nan 0.000 0.560 74 T N 0.797 115.342 114.554 -0.014 0.000 2.737 74 T HA -0.106 4.244 4.350 -0.001 0.000 0.269 74 T C 0.862 175.551 174.700 -0.019 0.000 1.040 74 T CA 1.165 63.255 62.100 -0.016 0.000 1.142 74 T CB -0.197 68.662 68.868 -0.014 0.000 0.861 74 T HN 0.555 nan 8.240 nan 0.000 0.456 75 N N 0.763 119.452 118.700 -0.019 0.000 2.235 75 N HA 0.188 4.927 4.740 -0.001 0.000 0.231 75 N C 0.010 175.505 175.510 -0.026 0.000 1.330 75 N CA -0.014 53.023 53.050 -0.022 0.000 0.898 75 N CB 0.329 38.804 38.487 -0.020 0.000 1.151 75 N HN 0.315 nan 8.380 nan 0.000 0.472 76 Q N 0.119 119.901 119.800 -0.030 0.000 2.377 76 Q HA 0.399 4.738 4.340 -0.001 0.000 0.271 76 Q C -1.140 174.840 176.000 -0.034 0.000 1.077 76 Q CA -0.831 54.952 55.803 -0.034 0.000 0.820 76 Q CB 2.432 31.146 28.738 -0.040 0.000 1.347 76 Q HN 0.266 nan 8.270 nan 0.000 0.444 77 V N 2.427 122.322 119.914 -0.032 0.000 2.529 77 V HA -0.016 4.104 4.120 -0.001 0.000 0.292 77 V C -0.039 176.036 176.094 -0.031 0.000 1.028 77 V CA 0.353 62.636 62.300 -0.028 0.000 1.074 77 V CB 0.404 32.220 31.823 -0.012 0.000 0.958 77 V HN 0.701 nan 8.190 nan 0.000 0.481 78 E N 3.374 123.551 120.200 -0.038 0.000 2.249 78 E HA 0.547 4.897 4.350 -0.001 0.000 0.280 78 E C -1.073 175.517 176.600 -0.017 0.000 1.016 78 E CA -0.486 55.893 56.400 -0.035 0.000 0.830 78 E CB 1.918 31.586 29.700 -0.053 0.000 1.081 78 E HN 0.472 nan 8.360 nan 0.000 0.395 79 V N 4.386 124.310 119.914 0.017 0.000 2.447 79 V HA 0.205 4.325 4.120 -0.001 0.000 0.292 79 V C -0.781 175.351 176.094 0.062 0.000 1.021 79 V CA -0.698 61.636 62.300 0.056 0.000 0.850 79 V CB 1.127 33.038 31.823 0.147 0.000 1.005 79 V HN 0.546 nan 8.190 nan 0.000 0.426 80 L N 5.235 126.479 121.223 0.035 0.000 2.270 80 L HA 0.396 4.735 4.340 -0.001 0.000 0.286 80 L C 0.619 177.513 176.870 0.040 0.000 1.059 80 L CA 0.404 55.268 54.840 0.041 0.000 0.839 80 L CB 0.935 43.016 42.059 0.036 0.000 1.221 80 L HN 0.623 nan 8.230 nan 0.000 0.431 81 Q N 2.948 122.769 119.800 0.035 0.000 2.352 81 Q HA 0.087 4.426 4.340 -0.001 0.000 0.260 81 Q C 1.118 177.121 176.000 0.005 0.000 0.976 81 Q CA -0.268 55.533 55.803 -0.004 0.000 0.881 81 Q CB 1.296 30.000 28.738 -0.058 0.000 1.235 81 Q HN 0.475 nan 8.270 nan 0.000 0.419 82 R N 1.850 122.349 120.500 -0.001 0.000 2.119 82 R HA -0.173 4.166 4.340 -0.001 0.000 0.246 82 R C -0.601 175.698 176.300 -0.002 0.000 1.146 82 R CA 1.456 57.559 56.100 0.004 0.000 0.962 82 R CB 0.250 30.548 30.300 -0.004 0.000 0.863 82 R HN 0.616 nan 8.270 nan 0.000 0.442 83 D N 0.098 120.487 120.400 -0.019 0.000 2.392 83 D HA 0.195 4.834 4.640 -0.001 0.000 0.228 83 D C -1.764 174.525 176.300 -0.018 0.000 1.074 83 D CA -2.065 51.923 54.000 -0.019 0.000 0.838 83 D CB 1.816 42.598 40.800 -0.031 0.000 1.067 83 D HN 0.031 nan 8.370 nan 0.000 0.511 84 P HA -0.080 nan 4.420 nan 0.000 0.215 84 P C 0.314 177.619 177.300 0.009 0.000 1.153 84 P CA 0.934 64.040 63.100 0.011 0.000 0.853 84 P CB 0.378 32.089 31.700 0.017 0.000 0.788 85 N N -0.726 117.975 118.700 0.001 0.000 2.451 85 N HA 0.128 4.867 4.740 -0.001 0.000 0.264 85 N C -0.327 175.176 175.510 -0.013 0.000 1.167 85 N CA 0.244 53.295 53.050 0.003 0.000 0.898 85 N CB 0.210 38.700 38.487 0.005 0.000 1.176 85 N HN -0.028 nan 8.380 nan 0.000 0.507 86 S N 1.321 116.998 115.700 -0.038 0.000 2.539 86 S HA 0.184 4.653 4.470 -0.001 0.000 0.185 86 S C -2.610 171.904 174.600 -0.143 0.000 1.181 86 S CA -0.715 57.446 58.200 -0.066 0.000 1.216 86 S CB 1.165 64.330 63.200 -0.060 0.000 1.476 86 S HN 0.191 nan 8.310 nan 0.000 0.395 87 P HA 0.181 nan 4.420 nan 0.000 0.262 87 P C -0.696 176.396 177.300 -0.347 0.000 1.199 87 P CA -0.148 62.761 63.100 -0.318 0.000 0.763 87 P CB 0.237 32.009 31.700 0.119 0.000 0.790 88 L N 2.419 123.244 121.223 -0.664 0.000 2.420 88 L HA 0.451 4.791 4.340 -0.001 0.000 0.260 88 L C -1.144 175.563 176.870 -0.272 0.000 1.508 88 L CA -0.999 53.661 54.840 -0.300 0.000 0.835 88 L CB -0.113 41.848 42.059 -0.164 0.000 1.018 88 L HN 0.054 nan 8.230 nan 0.000 0.520 89 Y N -0.796 119.504 120.300 -0.000 0.000 2.699 89 Y HA 0.774 5.324 4.550 -0.001 0.000 0.326 89 Y C 1.219 177.115 175.900 -0.008 0.000 1.141 89 Y CA -1.977 56.121 58.100 -0.003 0.000 1.246 89 Y CB 0.352 38.808 38.460 -0.007 0.000 1.426 89 Y HN 0.387 nan 8.280 nan 0.000 0.559 90 S N 0.126 115.937 115.700 0.185 0.000 3.442 90 S HA -0.068 4.402 4.470 -0.001 0.000 0.444 90 S C -0.946 173.679 174.600 0.042 0.000 0.738 90 S CA -0.189 58.060 58.200 0.082 0.000 1.342 90 S CB -0.990 62.243 63.200 0.055 0.000 1.270 90 S HN 0.511 nan 8.310 nan 0.000 0.695 91 V N 5.989 125.907 119.914 0.007 0.000 2.483 91 V HA 0.395 4.515 4.120 -0.001 0.000 0.295 91 V C 0.875 176.925 176.094 -0.073 0.000 1.035 91 V CA -0.452 61.833 62.300 -0.025 0.000 0.896 91 V CB 2.033 33.839 31.823 -0.028 0.000 0.986 91 V HN 0.792 nan 8.190 nan 0.000 0.447 92 K N 1.938 122.294 120.400 -0.074 0.000 2.358 92 K HA 0.243 4.562 4.320 -0.001 0.000 0.200 92 K C 0.299 176.819 176.600 -0.135 0.000 1.030 92 K CA 0.092 56.320 56.287 -0.099 0.000 1.097 92 K CB 0.820 33.286 32.500 -0.056 0.000 0.862 92 K HN 0.751 nan 8.250 nan 0.000 0.534 93 S N -1.410 114.205 115.700 -0.142 0.000 2.564 93 S HA 0.368 4.837 4.470 -0.001 0.000 0.274 93 S C 0.120 174.623 174.600 -0.161 0.000 1.124 93 S CA -0.831 57.288 58.200 -0.134 0.000 0.869 93 S CB 0.597 63.796 63.200 -0.001 0.000 1.105 93 S HN -0.033 nan 8.310 nan 0.000 0.472 94 F N 1.071 121.068 119.950 0.078 0.000 2.367 94 F HA 0.170 4.696 4.527 -0.001 0.000 0.298 94 F C 2.229 178.051 175.800 0.038 0.000 1.094 94 F CA 0.768 58.805 58.000 0.061 0.000 1.409 94 F CB -0.566 38.476 39.000 0.070 0.000 1.064 94 F HN 0.583 nan 8.300 nan 0.000 0.528 95 E N 0.452 120.786 120.200 0.223 0.000 2.153 95 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 95 E C 1.899 178.554 176.600 0.092 0.000 0.988 95 E CA 1.168 57.655 56.400 0.145 0.000 0.811 95 E CB -0.393 29.395 29.700 0.145 0.000 0.746 95 E HN 0.420 nan 8.360 nan 0.000 0.466 96 E N 0.041 120.285 120.200 0.074 0.000 2.209 96 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 96 E C 1.507 178.139 176.600 0.053 0.000 0.993 96 E CA 0.603 57.032 56.400 0.048 0.000 0.819 96 E CB -0.081 29.635 29.700 0.027 0.000 0.745 96 E HN 0.285 nan 8.360 nan 0.000 0.477 97 L N 0.098 121.366 121.223 0.075 0.000 2.610 97 L HA 0.051 4.391 4.340 -0.001 0.000 0.232 97 L C 0.292 177.200 176.870 0.063 0.000 1.149 97 L CA 0.144 55.031 54.840 0.078 0.000 0.872 97 L CB -0.199 41.933 42.059 0.122 0.000 0.992 97 L HN 0.053 nan 8.230 nan 0.000 0.447 98 R N 0.232 120.764 120.500 0.052 0.000 3.333 98 R HA -0.165 4.174 4.340 -0.001 0.000 0.256 98 R C -0.316 176.002 176.300 0.032 0.000 1.010 98 R CA 0.116 56.237 56.100 0.035 0.000 0.680 98 R CB -2.309 28.009 30.300 0.030 0.000 1.102 98 R HN 0.313 nan 8.270 nan 0.000 0.440 99 L N 0.841 122.083 121.223 0.031 0.000 2.473 99 L HA 0.136 4.475 4.340 -0.001 0.000 0.268 99 L C 1.094 177.959 176.870 -0.008 0.000 1.215 99 L CA -0.055 54.797 54.840 0.021 0.000 0.823 99 L CB 0.283 42.346 42.059 0.006 0.000 1.099 99 L HN 0.099 nan 8.230 nan 0.000 0.483 100 K N 1.947 122.344 120.400 -0.005 0.000 2.414 100 K HA 0.042 4.361 4.320 -0.001 0.000 0.272 100 K C -1.595 174.951 176.600 -0.090 0.000 0.993 100 K CA -1.176 55.083 56.287 -0.047 0.000 0.964 100 K CB 0.294 32.756 32.500 -0.062 0.000 0.925 100 K HN 0.296 nan 8.250 nan 0.000 0.487 101 P HA -0.251 nan 4.420 nan 0.000 0.216 101 P C 0.910 178.103 177.300 -0.179 0.000 1.150 101 P CA 1.321 64.339 63.100 -0.136 0.000 0.843 101 P CB 0.161 31.790 31.700 -0.118 0.000 0.787 102 Q N -1.172 118.508 119.800 -0.201 0.000 2.297 102 Q HA -0.055 4.284 4.340 -0.001 0.000 0.204 102 Q C 1.918 177.887 176.000 -0.052 0.000 0.962 102 Q CA 0.930 56.618 55.803 -0.191 0.000 0.879 102 Q CB -1.232 27.321 28.738 -0.308 0.000 0.947 102 Q HN 0.251 nan 8.270 nan 0.000 0.462 103 L N 0.620 121.820 121.223 -0.039 0.000 2.095 103 L HA 0.030 4.370 4.340 -0.001 0.000 0.204 103 L C 2.023 178.845 176.870 -0.081 0.000 1.080 103 L CA 1.029 55.923 54.840 0.091 0.000 0.759 103 L CB -0.857 41.291 42.059 0.148 0.000 0.914 103 L HN 0.222 nan 8.230 nan 0.000 0.439 104 L N -0.556 120.548 121.223 -0.198 0.000 2.141 104 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 104 L C 2.423 178.935 176.870 -0.598 0.000 1.094 104 L CA 1.590 56.169 54.840 -0.436 0.000 0.763 104 L CB -0.683 41.102 42.059 -0.457 0.000 0.908 104 L HN 0.409 nan 8.230 nan 0.000 0.437 105 Q N -0.454 119.136 119.800 -0.349 0.000 2.083 105 Q HA -0.034 4.306 4.340 -0.001 0.000 0.198 105 Q C 2.139 178.122 176.000 -0.028 0.000 0.969 105 Q CA 1.754 57.394 55.803 -0.271 0.000 0.838 105 Q CB -0.815 27.625 28.738 -0.496 0.000 0.900 105 Q HN 0.482 nan 8.270 nan 0.000 0.436 106 G N -0.224 108.658 108.800 0.137 0.000 2.476 106 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 106 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 106 G C 1.468 176.328 174.900 -0.066 0.000 1.164 106 G CA 1.220 46.442 45.100 0.203 0.000 0.768 106 G HN 0.309 nan 8.290 nan 0.000 0.560 107 V N 0.024 119.804 119.914 -0.223 0.000 2.255 107 V HA -0.220 3.899 4.120 -0.001 0.000 0.247 107 V C 2.520 178.463 176.094 -0.251 0.000 1.051 107 V CA 1.686 63.738 62.300 -0.413 0.000 1.018 107 V CB -0.710 30.786 31.823 -0.545 0.000 0.641 107 V HN 0.384 nan 8.190 nan 0.000 0.445 108 Y N 0.644 120.832 120.300 -0.186 0.000 2.128 108 Y HA -0.230 4.320 4.550 -0.001 0.000 0.284 108 Y C 2.592 178.440 175.900 -0.087 0.000 1.154 108 Y CA 1.028 59.065 58.100 -0.104 0.000 1.149 108 Y CB -1.455 36.960 38.460 -0.075 0.000 0.976 108 Y HN 0.237 nan 8.280 nan 0.000 0.505 109 A N -0.458 122.439 122.820 0.129 0.000 1.972 109 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 109 A C 2.292 179.859 177.584 -0.028 0.000 1.169 109 A CA 1.691 53.788 52.037 0.099 0.000 0.635 109 A CB -0.821 18.331 19.000 0.253 0.000 0.810 109 A HN 0.461 nan 8.150 nan 0.000 0.446 110 M N -1.615 117.878 119.600 -0.179 0.000 2.557 110 M HA 0.087 4.566 4.480 -0.001 0.000 0.259 110 M C 1.467 177.648 176.300 -0.200 0.000 1.086 110 M CA 0.975 56.077 55.300 -0.331 0.000 1.096 110 M CB 0.065 32.185 32.600 -0.799 0.000 1.424 110 M HN 0.663 nan 8.290 nan 0.000 0.488 111 G N -0.162 108.601 108.800 -0.061 0.000 2.175 111 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.244 111 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.244 111 G C -0.022 175.058 174.900 0.299 0.000 0.982 111 G CA -0.638 44.525 45.100 0.105 0.000 0.641 111 G HN 0.271 nan 8.290 nan 0.000 0.527 112 F N 0.906 120.892 119.950 0.059 0.000 2.506 112 F HA 0.418 4.945 4.527 -0.001 0.000 0.351 112 F C 1.358 177.287 175.800 0.215 0.000 1.136 112 F CA -0.530 57.539 58.000 0.114 0.000 1.298 112 F CB 0.660 39.658 39.000 -0.004 0.000 1.145 112 F HN 0.102 nan 8.300 nan 0.000 0.593 113 N N 0.236 119.231 118.700 0.493 0.000 2.909 113 N HA 0.078 4.818 4.740 -0.001 0.000 0.243 113 N C 0.035 175.788 175.510 0.405 0.000 1.018 113 N CA 0.090 53.364 53.050 0.374 0.000 1.068 113 N CB 0.766 39.371 38.487 0.196 0.000 1.651 113 N HN 0.257 nan 8.380 nan 0.000 0.509 114 R N 1.312 121.946 120.500 0.223 0.000 2.732 114 R HA 0.537 4.876 4.340 -0.001 0.000 0.278 114 R C -2.479 173.667 176.300 -0.255 0.000 0.976 114 R CA -2.066 54.000 56.100 -0.057 0.000 0.963 114 R CB 0.559 30.826 30.300 -0.054 0.000 1.150 114 R HN 0.169 nan 8.270 nan 0.000 0.478 115 P HA 0.025 nan 4.420 nan 0.000 0.271 115 P C -0.111 177.070 177.300 -0.199 0.000 1.218 115 P CA -0.117 62.674 63.100 -0.515 0.000 0.780 115 P CB 0.528 31.901 31.700 -0.546 0.000 0.901 116 S N 1.604 117.234 115.700 -0.117 0.000 2.600 116 S HA 0.129 4.598 4.470 -0.001 0.000 0.265 116 S C 1.401 175.961 174.600 -0.066 0.000 1.325 116 S CA -0.260 57.887 58.200 -0.088 0.000 1.002 116 S CB 0.620 63.768 63.200 -0.087 0.000 0.921 116 S HN 0.282 nan 8.310 nan 0.000 0.554 117 K N 0.741 121.111 120.400 -0.050 0.000 2.052 117 K HA -0.176 4.144 4.320 -0.001 0.000 0.215 117 K C 1.659 178.249 176.600 -0.017 0.000 1.053 117 K CA 2.108 58.375 56.287 -0.035 0.000 0.934 117 K CB -0.994 31.489 32.500 -0.029 0.000 0.717 117 K HN 0.674 nan 8.250 nan 0.000 0.450 118 I N 0.996 121.564 120.570 -0.004 0.000 2.315 118 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 118 I C 2.099 178.240 176.117 0.040 0.000 1.117 118 I CA 1.443 62.758 61.300 0.025 0.000 1.404 118 I CB -0.253 37.775 38.000 0.047 0.000 1.071 118 I HN 0.315 nan 8.210 nan 0.000 0.419 119 Q N -0.135 119.678 119.800 0.022 0.000 2.170 119 Q HA -0.227 4.113 4.340 -0.001 0.000 0.203 119 Q C 2.031 178.037 176.000 0.009 0.000 0.976 119 Q CA 1.612 57.436 55.803 0.035 0.000 0.858 119 Q CB -0.152 28.602 28.738 0.026 0.000 0.907 119 Q HN 0.567 nan 8.270 nan 0.000 0.433 120 E N 0.257 120.442 120.200 -0.025 0.000 2.153 120 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 120 E C 1.228 177.837 176.600 0.016 0.000 0.988 120 E CA 1.261 57.641 56.400 -0.033 0.000 0.811 120 E CB -0.023 29.651 29.700 -0.044 0.000 0.746 120 E HN 0.440 nan 8.360 nan 0.000 0.466 121 N N 0.023 118.746 118.700 0.039 0.000 2.439 121 N HA 0.051 4.790 4.740 -0.001 0.000 0.176 121 N C 1.609 177.161 175.510 0.069 0.000 1.029 121 N CA 0.679 53.772 53.050 0.071 0.000 0.886 121 N CB 0.133 38.667 38.487 0.078 0.000 1.057 121 N HN 0.042 nan 8.380 nan 0.000 0.437 122 A N 1.025 123.890 122.820 0.076 0.000 1.898 122 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 122 A C 2.022 179.669 177.584 0.105 0.000 1.181 122 A CA 0.952 53.050 52.037 0.101 0.000 0.620 122 A CB -0.711 18.382 19.000 0.155 0.000 0.819 122 A HN 0.155 nan 8.150 nan 0.000 0.442 123 L N -0.507 120.775 121.223 0.099 0.000 2.056 123 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 123 L C -0.567 176.351 176.870 0.079 0.000 1.078 123 L CA 1.230 56.133 54.840 0.105 0.000 0.749 123 L CB -1.401 40.725 42.059 0.112 0.000 0.901 123 L HN 0.242 nan 8.230 nan 0.000 0.433 124 P HA -0.151 nan 4.420 nan 0.000 0.220 124 P C 1.805 179.121 177.300 0.026 0.000 1.148 124 P CA 1.352 64.475 63.100 0.038 0.000 0.803 124 P CB 0.101 31.818 31.700 0.028 0.000 0.782 125 L N -2.172 119.069 121.223 0.030 0.000 2.102 125 L HA 0.003 4.342 4.340 -0.001 0.000 0.202 125 L C 2.534 179.426 176.870 0.037 0.000 1.076 125 L CA 1.260 56.110 54.840 0.017 0.000 0.761 125 L CB -0.729 41.337 42.059 0.012 0.000 0.921 125 L HN -0.093 nan 8.230 nan 0.000 0.444 126 M N -0.534 119.106 119.600 0.067 0.000 2.229 126 M HA -0.124 4.355 4.480 -0.001 0.000 0.264 126 M C 1.506 177.853 176.300 0.078 0.000 1.063 126 M CA 1.523 56.876 55.300 0.087 0.000 1.114 126 M CB 0.025 32.707 32.600 0.136 0.000 1.387 126 M HN 0.204 nan 8.290 nan 0.000 0.420 127 L N -0.567 120.699 121.223 0.072 0.000 2.769 127 L HA 0.376 4.715 4.340 -0.001 0.000 0.240 127 L C 0.998 177.896 176.870 0.047 0.000 1.163 127 L CA -0.852 54.028 54.840 0.066 0.000 0.962 127 L CB -0.540 41.566 42.059 0.078 0.000 1.258 127 L HN 0.061 nan 8.230 nan 0.000 0.513 128 A N 0.893 123.734 122.820 0.035 0.000 2.567 128 A HA 0.007 4.327 4.320 -0.001 0.000 0.236 128 A C 0.240 177.838 177.584 0.022 0.000 1.088 128 A CA 0.445 52.494 52.037 0.020 0.000 0.776 128 A CB 0.057 19.062 19.000 0.007 0.000 1.033 128 A HN 0.403 nan 8.150 nan 0.000 0.513 129 E N 1.263 121.472 120.200 0.015 0.000 2.149 129 E HA 0.374 4.723 4.350 -0.001 0.000 0.255 129 E C -2.071 174.535 176.600 0.010 0.000 0.888 129 E CA -1.457 54.953 56.400 0.016 0.000 0.742 129 E CB 0.883 30.593 29.700 0.015 0.000 1.164 129 E HN 0.644 nan 8.360 nan 0.000 0.422 130 P HA 0.341 nan 4.420 nan 0.000 0.276 130 P C -2.719 174.593 177.300 0.020 0.000 1.261 130 P CA -1.682 61.429 63.100 0.018 0.000 0.800 130 P CB 0.229 31.939 31.700 0.016 0.000 1.066 131 P HA 0.140 nan 4.420 nan 0.000 0.269 131 P C -0.485 176.831 177.300 0.026 0.000 1.217 131 P CA 0.273 63.394 63.100 0.035 0.000 0.783 131 P CB 0.368 32.096 31.700 0.047 0.000 0.898 132 Q N 0.992 120.808 119.800 0.026 0.000 2.433 132 Q HA 0.397 4.736 4.340 -0.001 0.000 0.279 132 Q C -0.542 175.469 176.000 0.019 0.000 1.105 132 Q CA -1.053 54.759 55.803 0.015 0.000 0.815 132 Q CB 1.512 30.252 28.738 0.003 0.000 1.403 132 Q HN 0.349 nan 8.270 nan 0.000 0.435 133 N N 0.738 119.443 118.700 0.008 0.000 2.424 133 N HA 0.510 5.249 4.740 -0.001 0.000 0.257 133 N C -1.134 174.365 175.510 -0.018 0.000 1.250 133 N CA -0.224 52.825 53.050 -0.001 0.000 0.946 133 N CB 0.584 39.066 38.487 -0.008 0.000 1.175 133 N HN 0.354 nan 8.380 nan 0.000 0.477 134 L N 0.725 121.916 121.223 -0.054 0.000 2.513 134 L HA 0.537 4.876 4.340 -0.001 0.000 0.261 134 L C -1.583 175.183 176.870 -0.173 0.000 0.945 134 L CA -0.308 54.474 54.840 -0.097 0.000 0.848 134 L CB 1.489 43.480 42.059 -0.113 0.000 1.334 134 L HN 0.480 nan 8.230 nan 0.000 0.407 135 I N 4.428 124.933 120.570 -0.109 0.000 2.355 135 I HA 0.765 4.934 4.170 -0.001 0.000 0.288 135 I C -0.158 175.855 176.117 -0.174 0.000 0.999 135 I CA -0.398 60.843 61.300 -0.098 0.000 1.163 135 I CB 1.729 39.825 38.000 0.161 0.000 1.316 135 I HN 0.757 nan 8.210 nan 0.000 0.454 136 A N 6.478 129.111 122.820 -0.311 0.000 2.371 136 A HA 0.631 4.951 4.320 -0.001 0.000 0.311 136 A C -0.939 176.541 177.584 -0.174 0.000 1.068 136 A CA -0.551 51.347 52.037 -0.230 0.000 0.744 136 A CB 1.789 20.690 19.000 -0.165 0.000 1.239 136 A HN 0.653 nan 8.150 nan 0.000 0.435 137 Q N 1.554 121.216 119.800 -0.231 0.000 2.325 137 Q HA 0.641 4.980 4.340 -0.001 0.000 0.270 137 Q C -0.995 174.966 176.000 -0.066 0.000 1.020 137 Q CA -0.208 55.477 55.803 -0.197 0.000 0.785 137 Q CB 1.592 30.032 28.738 -0.498 0.000 1.259 137 Q HN 1.091 nan 8.270 nan 0.000 0.452 138 S N 1.989 117.707 115.700 0.030 0.000 2.588 138 S HA 0.372 4.842 4.470 -0.001 0.000 0.269 138 S C -0.640 173.995 174.600 0.059 0.000 1.157 138 S CA -0.974 57.247 58.200 0.034 0.000 0.824 138 S CB 1.261 64.487 63.200 0.044 0.000 1.126 138 S HN 0.678 nan 8.310 nan 0.000 0.464 139 Q N 0.972 120.797 119.800 0.041 0.000 2.500 139 Q HA 0.573 4.913 4.340 -0.001 0.000 0.215 139 Q C -0.276 175.751 176.000 0.046 0.000 1.062 139 Q CA -0.648 55.181 55.803 0.044 0.000 0.996 139 Q CB 0.053 28.809 28.738 0.029 0.000 1.239 139 Q HN 0.565 nan 8.270 nan 0.000 0.578 140 S N -0.217 115.509 115.700 0.043 0.000 2.549 140 S HA 0.356 4.826 4.470 -0.001 0.000 0.286 140 S C 0.802 175.414 174.600 0.019 0.000 1.314 140 S CA 0.584 58.806 58.200 0.036 0.000 1.062 140 S CB 0.098 63.318 63.200 0.034 0.000 0.865 140 S HN 0.981 nan 8.310 nan 0.000 0.498 141 G N 2.763 111.569 108.800 0.009 0.000 2.147 141 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 141 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 141 G C 0.533 175.422 174.900 -0.018 0.000 1.005 141 G CA 0.452 45.548 45.100 -0.007 0.000 0.713 141 G HN 0.718 nan 8.290 nan 0.000 0.515 142 T N -0.988 113.561 114.554 -0.009 0.000 3.044 142 T HA 0.418 4.767 4.350 -0.001 0.000 0.255 142 T C 2.042 176.722 174.700 -0.034 0.000 1.073 142 T CA 1.521 63.614 62.100 -0.012 0.000 1.125 142 T CB 0.324 69.201 68.868 0.016 0.000 0.908 142 T HN 1.945 nan 8.240 nan 0.000 0.480 143 G N 1.253 110.025 108.800 -0.047 0.000 2.151 143 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.140 143 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.140 143 G C 0.710 175.556 174.900 -0.090 0.000 1.020 143 G CA 0.199 45.247 45.100 -0.087 0.000 0.688 143 G HN 0.353 nan 8.290 nan 0.000 0.500 144 K N 0.216 120.578 120.400 -0.063 0.000 2.020 144 K HA -0.092 4.228 4.320 -0.001 0.000 0.212 144 K C 2.719 179.065 176.600 -0.423 0.000 1.050 144 K CA 2.435 58.656 56.287 -0.110 0.000 0.929 144 K CB -0.369 32.141 32.500 0.017 0.000 0.714 144 K HN 0.374 nan 8.250 nan 0.000 0.443 145 T N 0.804 115.070 114.554 -0.479 0.000 2.622 145 T HA -0.234 4.115 4.350 -0.001 0.000 0.266 145 T C 1.965 176.073 174.700 -0.986 0.000 1.047 145 T CA 1.572 63.032 62.100 -1.068 0.000 1.159 145 T CB -0.582 67.983 68.868 -0.506 0.000 0.863 145 T HN 0.372 nan 8.240 nan 0.000 0.422 146 A N 1.761 124.329 122.820 -0.421 0.000 1.903 146 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 146 A C 2.698 180.168 177.584 -0.191 0.000 1.191 146 A CA 2.323 54.249 52.037 -0.185 0.000 0.638 146 A CB -1.324 17.695 19.000 0.031 0.000 0.823 146 A HN 0.567 nan 8.150 nan 0.000 0.451 147 A N -0.420 122.295 122.820 -0.175 0.000 1.902 147 A HA 0.001 4.321 4.320 -0.001 0.000 0.217 147 A C 1.969 179.550 177.584 -0.004 0.000 1.181 147 A CA 1.772 53.798 52.037 -0.018 0.000 0.623 147 A CB -0.835 18.210 19.000 0.075 0.000 0.818 147 A HN 1.106 nan 8.150 nan 0.000 0.443 148 F N -1.218 118.646 119.950 -0.143 0.000 2.569 148 F HA 0.162 4.688 4.527 -0.001 0.000 0.295 148 F C 1.682 177.444 175.800 -0.064 0.000 1.115 148 F CA 0.554 58.495 58.000 -0.098 0.000 1.450 148 F CB -0.931 37.913 39.000 -0.260 0.000 1.107 148 F HN -0.053 nan 8.300 nan 0.000 0.563 149 V N 1.408 121.143 119.914 -0.297 0.000 2.343 149 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 149 V C 2.641 178.701 176.094 -0.057 0.000 1.051 149 V CA 1.834 64.040 62.300 -0.156 0.000 1.036 149 V CB -0.737 30.926 31.823 -0.266 0.000 0.654 149 V HN 0.465 nan 8.190 nan 0.000 0.451 150 L N -0.127 121.074 121.223 -0.036 0.000 2.079 150 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 150 L C 2.665 179.569 176.870 0.057 0.000 1.081 150 L CA 1.676 56.528 54.840 0.020 0.000 0.752 150 L CB -0.600 41.499 42.059 0.068 0.000 0.896 150 L HN 0.398 nan 8.230 nan 0.000 0.433 151 A N -0.340 122.538 122.820 0.096 0.000 1.877 151 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 151 A C 2.218 179.858 177.584 0.092 0.000 1.186 151 A CA 1.880 53.991 52.037 0.124 0.000 0.620 151 A CB -0.448 18.668 19.000 0.193 0.000 0.822 151 A HN 0.373 nan 8.150 nan 0.000 0.443 152 M N -0.684 118.968 119.600 0.086 0.000 2.132 152 M HA -0.029 4.451 4.480 -0.001 0.000 0.263 152 M C 2.079 178.367 176.300 -0.021 0.000 1.065 152 M CA 1.210 56.537 55.300 0.044 0.000 1.122 152 M CB -0.454 32.173 32.600 0.045 0.000 1.365 152 M HN 0.311 nan 8.290 nan 0.000 0.411 153 L N -0.239 120.944 121.223 -0.067 0.000 2.141 153 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 153 L C 2.786 179.634 176.870 -0.036 0.000 1.094 153 L CA 1.304 56.034 54.840 -0.182 0.000 0.763 153 L CB -0.567 41.349 42.059 -0.238 0.000 0.908 153 L HN 0.422 nan 8.230 nan 0.000 0.437 154 S N -1.121 114.607 115.700 0.047 0.000 2.461 154 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 154 S C 1.808 176.460 174.600 0.087 0.000 1.005 154 S CA 0.534 58.794 58.200 0.100 0.000 0.942 154 S CB 0.010 63.264 63.200 0.089 0.000 0.776 154 S HN 0.431 nan 8.310 nan 0.000 0.514 155 Q N 0.668 120.504 119.800 0.060 0.000 2.354 155 Q HA 0.215 4.554 4.340 -0.001 0.000 0.203 155 Q C 0.362 176.390 176.000 0.047 0.000 0.933 155 Q CA 0.232 56.069 55.803 0.057 0.000 0.901 155 Q CB 0.078 28.850 28.738 0.056 0.000 1.007 155 Q HN 0.457 nan 8.270 nan 0.000 0.495 156 V N 2.566 122.492 119.914 0.021 0.000 2.740 156 V HA -0.025 4.094 4.120 -0.001 0.000 0.303 156 V C 0.224 176.349 176.094 0.050 0.000 1.054 156 V CA 0.088 62.385 62.300 -0.004 0.000 1.106 156 V CB 0.830 32.597 31.823 -0.093 0.000 0.957 156 V HN 0.138 nan 8.190 nan 0.000 0.486 157 E N 6.722 126.928 120.200 0.010 0.000 2.149 157 E HA 0.402 4.751 4.350 -0.001 0.000 0.255 157 E C -2.175 174.408 176.600 -0.028 0.000 0.888 157 E CA -2.272 54.140 56.400 0.019 0.000 0.742 157 E CB 1.864 31.562 29.700 -0.005 0.000 1.164 157 E HN 0.291 nan 8.360 nan 0.000 0.422 158 P HA -0.174 nan 4.420 nan 0.000 0.218 158 P C 0.962 178.236 177.300 -0.044 0.000 1.148 158 P CA 1.721 64.823 63.100 0.003 0.000 0.822 158 P CB 0.200 31.952 31.700 0.088 0.000 0.784 159 A N -0.463 122.338 122.820 -0.031 0.000 1.940 159 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 159 A C 1.085 178.616 177.584 -0.088 0.000 1.190 159 A CA 1.672 53.685 52.037 -0.040 0.000 0.647 159 A CB -1.422 17.565 19.000 -0.022 0.000 0.821 159 A HN 0.231 nan 8.150 nan 0.000 0.457 160 N N 1.099 119.690 118.700 -0.181 0.000 2.437 160 N HA 0.212 4.951 4.740 -0.001 0.000 0.243 160 N C -0.746 174.420 175.510 -0.572 0.000 1.041 160 N CA -0.051 52.766 53.050 -0.389 0.000 0.940 160 N CB 1.028 39.204 38.487 -0.518 0.000 1.133 160 N HN 0.120 nan 8.380 nan 0.000 0.506 161 K N 3.304 123.521 120.400 -0.304 0.000 2.278 161 K HA 0.131 4.451 4.320 -0.001 0.000 0.237 161 K C -0.705 175.888 176.600 -0.012 0.000 1.229 161 K CA -0.194 56.011 56.287 -0.135 0.000 1.155 161 K CB -0.837 31.653 32.500 -0.017 0.000 1.590 161 K HN 0.604 nan 8.250 nan 0.000 0.290 162 Y N -2.857 117.452 120.300 0.016 0.000 2.687 162 Y HA 0.335 4.885 4.550 -0.001 0.000 0.338 162 Y C -3.240 172.678 175.900 0.030 0.000 1.189 162 Y CA -3.096 55.017 58.100 0.021 0.000 1.097 162 Y CB 0.344 38.817 38.460 0.022 0.000 1.342 162 Y HN -0.016 nan 8.280 nan 0.000 0.461 163 P HA 0.189 nan 4.420 nan 0.000 0.264 163 P C -0.518 176.920 177.300 0.231 0.000 1.193 163 P CA 0.464 63.681 63.100 0.195 0.000 0.763 163 P CB 0.896 32.715 31.700 0.198 0.000 0.810 164 Q N 0.579 120.454 119.800 0.125 0.000 2.254 164 Q HA 0.181 4.520 4.340 -0.001 0.000 0.259 164 Q C -0.355 175.701 176.000 0.094 0.000 0.815 164 Q CA 0.406 56.282 55.803 0.122 0.000 0.961 164 Q CB 0.676 29.451 28.738 0.061 0.000 1.140 164 Q HN 0.445 nan 8.270 nan 0.000 0.502 165 C N 0.910 120.251 119.300 0.068 0.000 2.563 165 C HA 0.703 5.162 4.460 -0.001 0.000 0.314 165 C C -0.710 174.318 174.990 0.063 0.000 1.199 165 C CA -0.914 58.142 59.018 0.064 0.000 1.564 165 C CB 1.282 29.039 27.740 0.028 0.000 2.173 165 C HN 0.364 nan 8.230 nan 0.000 0.485 166 L N 2.325 123.596 121.223 0.081 0.000 2.439 166 L HA 0.599 4.939 4.340 -0.001 0.000 0.270 166 L C -1.070 175.777 176.870 -0.038 0.000 0.972 166 L CA -0.004 54.882 54.840 0.077 0.000 0.836 166 L CB 1.213 43.403 42.059 0.219 0.000 1.255 166 L HN 0.934 nan 8.230 nan 0.000 0.404 167 C N 6.358 125.596 119.300 -0.103 0.000 2.345 167 C HA 0.590 5.049 4.460 -0.001 0.000 0.323 167 C C -0.351 174.513 174.990 -0.209 0.000 1.276 167 C CA -0.658 58.237 59.018 -0.204 0.000 1.543 167 C CB 0.542 28.211 27.740 -0.119 0.000 2.211 167 C HN 0.737 nan 8.230 nan 0.000 0.493 168 L N 5.829 126.879 121.223 -0.289 0.000 2.275 168 L HA 0.496 4.835 4.340 -0.001 0.000 0.288 168 L C 0.269 177.043 176.870 -0.160 0.000 1.046 168 L CA 0.155 54.872 54.840 -0.205 0.000 0.805 168 L CB 1.607 43.550 42.059 -0.193 0.000 1.193 168 L HN 0.693 nan 8.230 nan 0.000 0.426 169 S N 3.465 119.098 115.700 -0.110 0.000 2.501 169 S HA 0.407 4.876 4.470 -0.001 0.000 0.301 169 S C -1.728 172.852 174.600 -0.034 0.000 1.096 169 S CA -1.066 57.104 58.200 -0.050 0.000 1.063 169 S CB 2.039 65.228 63.200 -0.019 0.000 1.042 169 S HN 0.480 nan 8.310 nan 0.000 0.494 170 P HA -0.004 nan 4.420 nan 0.000 0.223 170 P C 0.404 177.794 177.300 0.150 0.000 1.151 170 P CA 0.907 64.071 63.100 0.107 0.000 0.787 170 P CB -0.105 31.669 31.700 0.123 0.000 0.788 171 T N -5.927 108.691 114.554 0.107 0.000 2.864 171 T HA 0.257 4.606 4.350 -0.001 0.000 0.299 171 T C 0.417 175.199 174.700 0.138 0.000 1.166 171 T CA -0.726 61.458 62.100 0.140 0.000 1.007 171 T CB 1.060 70.005 68.868 0.128 0.000 1.219 171 T HN -0.180 nan 8.240 nan 0.000 0.506 172 Y N 1.490 121.817 120.300 0.044 0.000 2.114 172 Y HA -0.159 4.390 4.550 -0.001 0.000 0.282 172 Y C 2.281 178.204 175.900 0.038 0.000 1.165 172 Y CA 2.276 60.398 58.100 0.037 0.000 1.148 172 Y CB -0.169 38.308 38.460 0.030 0.000 0.972 172 Y HN 0.804 nan 8.280 nan 0.000 0.504 173 E N -0.801 119.484 120.200 0.141 0.000 2.216 173 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 173 E C 1.909 178.505 176.600 -0.007 0.000 0.988 173 E CA 0.883 57.322 56.400 0.066 0.000 0.834 173 E CB -0.140 29.653 29.700 0.155 0.000 0.772 173 E HN 0.390 nan 8.360 nan 0.000 0.479 174 L N 0.989 122.225 121.223 0.020 0.000 2.209 174 L HA 0.040 4.379 4.340 -0.001 0.000 0.207 174 L C 2.406 179.281 176.870 0.008 0.000 1.094 174 L CA 1.194 56.047 54.840 0.021 0.000 0.790 174 L CB -0.867 41.220 42.059 0.046 0.000 0.932 174 L HN 0.041 nan 8.230 nan 0.000 0.447 175 A N -0.402 122.409 122.820 -0.016 0.000 1.948 175 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 175 A C 2.278 179.902 177.584 0.068 0.000 1.177 175 A CA 1.828 53.864 52.037 -0.001 0.000 0.636 175 A CB -0.708 18.276 19.000 -0.027 0.000 0.815 175 A HN 0.383 nan 8.150 nan 0.000 0.449 176 L N -1.568 119.627 121.223 -0.046 0.000 2.095 176 L HA -0.157 4.182 4.340 -0.001 0.000 0.204 176 L C 2.860 179.740 176.870 0.016 0.000 1.080 176 L CA 1.562 56.377 54.840 -0.042 0.000 0.759 176 L CB -0.708 41.187 42.059 -0.273 0.000 0.914 176 L HN 0.588 nan 8.230 nan 0.000 0.439 177 Q N 0.105 119.900 119.800 -0.009 0.000 2.030 177 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 177 Q C 2.069 178.076 176.000 0.012 0.000 0.986 177 Q CA 2.631 58.434 55.803 0.001 0.000 0.843 177 Q CB -0.000 28.741 28.738 0.005 0.000 0.904 177 Q HN 0.373 nan 8.270 nan 0.000 0.420 178 T N -0.213 114.357 114.554 0.027 0.000 2.720 178 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 178 T C 1.607 176.316 174.700 0.014 0.000 1.037 178 T CA 1.152 63.265 62.100 0.021 0.000 1.144 178 T CB -0.833 68.085 68.868 0.082 0.000 0.864 178 T HN 0.624 nan 8.240 nan 0.000 0.444 179 G N 1.911 110.752 108.800 0.069 0.000 2.476 179 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 179 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 179 G C 1.595 176.534 174.900 0.066 0.000 1.164 179 G CA 0.923 46.083 45.100 0.100 0.000 0.768 179 G HN 0.442 nan 8.290 nan 0.000 0.560 180 K N -0.116 120.314 120.400 0.050 0.000 2.063 180 K HA -0.039 4.281 4.320 -0.001 0.000 0.208 180 K C 2.607 179.187 176.600 -0.034 0.000 1.048 180 K CA 1.182 57.472 56.287 0.005 0.000 0.928 180 K CB -0.339 32.155 32.500 -0.010 0.000 0.713 180 K HN 0.259 nan 8.250 nan 0.000 0.442 181 V N 1.942 121.829 119.914 -0.046 0.000 2.343 181 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 181 V C 2.207 178.239 176.094 -0.103 0.000 1.051 181 V CA 1.590 63.841 62.300 -0.081 0.000 1.036 181 V CB -0.441 31.322 31.823 -0.100 0.000 0.654 181 V HN 0.278 nan 8.190 nan 0.000 0.451 182 I N -0.075 120.439 120.570 -0.093 0.000 2.226 182 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 182 I C 2.580 178.628 176.117 -0.115 0.000 1.100 182 I CA 1.738 62.971 61.300 -0.112 0.000 1.374 182 I CB -0.443 37.495 38.000 -0.103 0.000 1.057 182 I HN 0.400 nan 8.210 nan 0.000 0.413 183 E N 0.272 120.422 120.200 -0.083 0.000 2.072 183 E HA -0.283 4.067 4.350 -0.001 0.000 0.191 183 E C 2.152 178.684 176.600 -0.114 0.000 0.985 183 E CA 1.055 57.406 56.400 -0.082 0.000 0.801 183 E CB -0.112 29.565 29.700 -0.038 0.000 0.750 183 E HN 0.506 nan 8.360 nan 0.000 0.452 184 Q N 0.593 120.325 119.800 -0.114 0.000 2.016 184 Q HA -0.134 4.205 4.340 -0.001 0.000 0.200 184 Q C 2.194 178.095 176.000 -0.165 0.000 0.978 184 Q CA 1.208 56.926 55.803 -0.141 0.000 0.833 184 Q CB -0.024 28.642 28.738 -0.122 0.000 0.895 184 Q HN 0.232 nan 8.270 nan 0.000 0.427 185 M N -0.715 118.793 119.600 -0.153 0.000 2.374 185 M HA -0.048 4.431 4.480 -0.001 0.000 0.264 185 M C 1.266 177.523 176.300 -0.072 0.000 1.067 185 M CA 1.530 56.746 55.300 -0.140 0.000 1.103 185 M CB 0.094 32.601 32.600 -0.155 0.000 1.402 185 M HN 0.312 nan 8.290 nan 0.000 0.444 186 G N -0.681 108.056 108.800 -0.106 0.000 3.189 186 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.225 186 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.225 186 G C 1.162 176.062 174.900 0.000 0.000 1.159 186 G CA -0.222 44.842 45.100 -0.060 0.000 0.763 186 G HN 0.421 nan 8.290 nan 0.000 0.549 187 K N -0.180 120.105 120.400 -0.192 0.000 2.184 187 K HA -0.205 4.114 4.320 -0.001 0.000 0.210 187 K C 0.915 177.205 176.600 -0.516 0.000 1.048 187 K CA 1.463 57.466 56.287 -0.473 0.000 0.931 187 K CB -0.208 31.766 32.500 -0.875 0.000 0.718 187 K HN 0.413 nan 8.250 nan 0.000 0.465 188 F N -1.223 118.780 119.950 0.088 0.000 2.653 188 F HA 0.186 4.712 4.527 -0.001 0.000 0.304 188 F C -0.220 175.576 175.800 -0.007 0.000 1.092 188 F CA -0.644 57.367 58.000 0.019 0.000 1.279 188 F CB 0.144 39.120 39.000 -0.040 0.000 1.044 188 F HN -0.167 nan 8.300 nan 0.000 0.564 189 Y N 3.589 123.919 120.300 0.049 0.000 2.393 189 Y HA 0.297 4.846 4.550 -0.001 0.000 0.338 189 Y C -1.996 173.902 175.900 -0.004 0.000 1.029 189 Y CA -3.428 54.683 58.100 0.018 0.000 1.239 189 Y CB 0.038 38.492 38.460 -0.011 0.000 1.170 189 Y HN -0.123 nan 8.280 nan 0.000 0.515 190 P HA 0.111 nan 4.420 nan 0.000 0.282 190 P C -0.523 176.813 177.300 0.061 0.000 1.262 190 P CA -0.161 62.977 63.100 0.063 0.000 0.773 190 P CB 1.031 32.751 31.700 0.033 0.000 0.879 191 E N -0.946 119.277 120.200 0.038 0.000 3.628 191 E HA -0.214 4.135 4.350 -0.001 0.000 0.309 191 E C 0.107 176.717 176.600 0.017 0.000 0.839 191 E CA 0.089 56.501 56.400 0.021 0.000 1.123 191 E CB -1.582 28.126 29.700 0.013 0.000 1.568 191 E HN 0.308 nan 8.360 nan 0.000 0.440 192 L N 1.769 123.012 121.223 0.032 0.000 2.513 192 L HA 0.172 4.512 4.340 -0.001 0.000 0.272 192 L C -0.002 176.853 176.870 -0.025 0.000 1.187 192 L CA 1.144 55.979 54.840 -0.009 0.000 0.895 192 L CB 0.336 42.374 42.059 -0.035 0.000 1.147 192 L HN -0.006 nan 8.230 nan 0.000 0.483 193 K N 4.563 124.942 120.400 -0.034 0.000 2.426 193 K HA 0.648 4.968 4.320 -0.001 0.000 0.251 193 K C -1.619 174.960 176.600 -0.035 0.000 0.941 193 K CA -0.860 55.414 56.287 -0.021 0.000 0.808 193 K CB 1.922 34.420 32.500 -0.004 0.000 1.265 193 K HN 0.298 nan 8.250 nan 0.000 0.432 194 L N 1.632 122.839 121.223 -0.026 0.000 2.334 194 L HA 0.638 4.977 4.340 -0.001 0.000 0.276 194 L C -0.490 176.352 176.870 -0.048 0.000 1.014 194 L CA -0.453 54.327 54.840 -0.100 0.000 0.815 194 L CB 1.649 43.592 42.059 -0.192 0.000 1.268 194 L HN 0.811 nan 8.230 nan 0.000 0.428 195 A N 2.617 125.390 122.820 -0.078 0.000 2.324 195 A HA 0.735 5.055 4.320 -0.001 0.000 0.330 195 A C -1.600 175.921 177.584 -0.105 0.000 1.165 195 A CA -0.325 51.766 52.037 0.091 0.000 0.813 195 A CB 0.495 19.655 19.000 0.265 0.000 1.197 195 A HN 0.518 nan 8.150 nan 0.000 0.484 196 Y N 0.965 121.352 120.300 0.145 0.000 2.402 196 Y HA 0.500 5.050 4.550 -0.001 0.000 0.332 196 Y C 0.656 176.534 175.900 -0.037 0.000 0.960 196 Y CA -0.470 57.640 58.100 0.017 0.000 1.228 196 Y CB 1.690 40.144 38.460 -0.010 0.000 1.120 196 Y HN 0.732 nan 8.280 nan 0.000 0.491 197 A N 4.340 126.944 122.820 -0.360 0.000 3.015 197 A HA 0.617 4.937 4.320 -0.001 0.000 0.293 197 A C -0.277 177.063 177.584 -0.406 0.000 1.572 197 A CA -0.299 51.111 52.037 -1.045 0.000 1.274 197 A CB -0.821 16.991 19.000 -1.980 0.000 1.156 197 A HN 0.622 nan 8.150 nan 0.000 0.562 198 V N -0.897 118.990 119.914 -0.045 0.000 3.167 198 V HA 0.599 4.718 4.120 -0.001 0.000 0.310 198 V C 0.209 176.428 176.094 0.207 0.000 1.207 198 V CA -1.544 60.824 62.300 0.113 0.000 1.059 198 V CB 1.202 33.166 31.823 0.236 0.000 1.079 198 V HN 0.690 nan 8.190 nan 0.000 0.446 199 R N 0.623 121.253 120.500 0.217 0.000 2.494 199 R HA 0.289 4.629 4.340 -0.001 0.000 0.291 199 R C 1.233 177.618 176.300 0.142 0.000 0.953 199 R CA 1.703 57.879 56.100 0.125 0.000 1.098 199 R CB -0.266 30.034 30.300 -0.001 0.000 0.911 199 R HN 2.191 nan 8.270 nan 0.000 0.407 200 G N 2.938 111.815 108.800 0.128 0.000 2.143 200 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.248 200 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.248 200 G C -0.031 174.966 174.900 0.162 0.000 0.991 200 G CA 0.468 45.635 45.100 0.111 0.000 0.689 200 G HN 0.911 nan 8.290 nan 0.000 0.522 201 N N -0.803 118.038 118.700 0.235 0.000 2.381 201 N HA 0.412 5.151 4.740 -0.001 0.000 0.241 201 N C 0.942 176.576 175.510 0.206 0.000 1.279 201 N CA 0.305 53.511 53.050 0.260 0.000 0.896 201 N CB 0.520 39.259 38.487 0.420 0.000 1.118 201 N HN 0.195 nan 8.380 nan 0.000 0.438 202 K N 0.005 120.496 120.400 0.150 0.000 2.367 202 K HA 0.189 4.509 4.320 -0.001 0.000 0.194 202 K C -0.080 176.562 176.600 0.070 0.000 1.027 202 K CA -0.156 56.188 56.287 0.095 0.000 1.075 202 K CB -0.024 32.511 32.500 0.058 0.000 0.845 202 K HN 0.501 nan 8.250 nan 0.000 0.529 203 L N 2.423 123.680 121.223 0.058 0.000 2.499 203 L HA 0.029 4.368 4.340 -0.001 0.000 0.273 203 L C 0.463 177.366 176.870 0.054 0.000 1.195 203 L CA 0.635 55.429 54.840 -0.077 0.000 0.882 203 L CB 0.032 41.843 42.059 -0.413 0.000 1.133 203 L HN 0.126 nan 8.230 nan 0.000 0.483 204 E N 3.154 123.357 120.200 0.004 0.000 2.313 204 E HA 0.252 4.602 4.350 -0.001 0.000 0.272 204 E C -0.237 176.468 176.600 0.175 0.000 1.038 204 E CA -0.766 55.681 56.400 0.079 0.000 0.863 204 E CB 1.173 30.888 29.700 0.026 0.000 1.060 204 E HN 0.430 nan 8.360 nan 0.000 0.402 205 R N 0.182 120.798 120.500 0.194 0.000 2.758 205 R HA 0.031 4.370 4.340 -0.001 0.000 0.263 205 R C 1.119 177.506 176.300 0.144 0.000 1.010 205 R CA 1.327 57.546 56.100 0.198 0.000 1.114 205 R CB 0.108 30.452 30.300 0.072 0.000 0.985 205 R HN 0.909 nan 8.270 nan 0.000 0.439 206 G N 0.483 109.373 108.800 0.151 0.000 2.383 206 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.229 206 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.229 206 G C 0.062 174.994 174.900 0.054 0.000 1.089 206 G CA -0.028 45.118 45.100 0.078 0.000 0.640 206 G HN 0.580 nan 8.290 nan 0.000 0.510 207 Q N 0.762 120.565 119.800 0.004 0.000 2.524 207 Q HA 0.525 4.864 4.340 -0.001 0.000 0.246 207 Q C -0.042 175.864 176.000 -0.156 0.000 1.063 207 Q CA 0.492 56.200 55.803 -0.159 0.000 0.945 207 Q CB 0.387 28.889 28.738 -0.393 0.000 1.292 207 Q HN 0.376 nan 8.270 nan 0.000 0.518 208 K N 1.283 121.573 120.400 -0.183 0.000 2.482 208 K HA 0.338 4.657 4.320 -0.001 0.000 0.251 208 K C -1.169 175.333 176.600 -0.163 0.000 0.936 208 K CA -0.955 55.258 56.287 -0.124 0.000 0.791 208 K CB 1.603 34.090 32.500 -0.022 0.000 1.213 208 K HN 0.364 nan 8.250 nan 0.000 0.428 209 I N 2.373 122.843 120.570 -0.167 0.000 2.618 209 I HA -0.073 4.096 4.170 -0.001 0.000 0.284 209 I C 1.561 177.679 176.117 0.002 0.000 1.146 209 I CA 0.312 61.542 61.300 -0.117 0.000 1.425 209 I CB 0.664 38.636 38.000 -0.046 0.000 1.383 209 I HN 0.705 nan 8.210 nan 0.000 0.562 210 S N 3.231 118.930 115.700 -0.002 0.000 2.559 210 S HA 0.267 4.736 4.470 -0.001 0.000 0.226 210 S C 0.413 175.024 174.600 0.019 0.000 1.000 210 S CA -0.531 57.690 58.200 0.035 0.000 0.948 210 S CB -0.119 63.090 63.200 0.015 0.000 0.870 210 S HN 0.575 nan 8.310 nan 0.000 0.497 211 E N 1.915 122.127 120.200 0.019 0.000 2.398 211 E HA 0.269 4.618 4.350 -0.001 0.000 0.263 211 E C 0.522 177.127 176.600 0.009 0.000 1.046 211 E CA 0.015 56.420 56.400 0.009 0.000 0.908 211 E CB 0.468 30.180 29.700 0.021 0.000 0.963 211 E HN 0.343 nan 8.360 nan 0.000 0.431 212 Q N 0.939 120.720 119.800 -0.032 0.000 2.408 212 Q HA 0.289 4.629 4.340 -0.001 0.000 0.205 212 Q C -0.038 175.943 176.000 -0.031 0.000 0.919 212 Q CA 0.470 56.240 55.803 -0.055 0.000 0.932 212 Q CB 0.504 29.179 28.738 -0.105 0.000 1.058 212 Q HN 0.436 nan 8.270 nan 0.000 0.517 213 I N 0.319 120.865 120.570 -0.040 0.000 2.608 213 I HA 0.403 4.572 4.170 -0.001 0.000 0.295 213 I C -1.054 175.031 176.117 -0.053 0.000 1.049 213 I CA -1.262 60.010 61.300 -0.047 0.000 1.063 213 I CB 2.437 40.380 38.000 -0.094 0.000 1.248 213 I HN -0.275 nan 8.210 nan 0.000 0.424 214 V N 6.394 126.288 119.914 -0.033 0.000 2.540 214 V HA 0.532 4.652 4.120 -0.001 0.000 0.302 214 V C -0.468 175.542 176.094 -0.140 0.000 1.035 214 V CA -0.625 61.640 62.300 -0.058 0.000 0.873 214 V CB 2.452 34.315 31.823 0.068 0.000 0.992 214 V HN 0.564 nan 8.190 nan 0.000 0.428 215 I N 3.012 123.428 120.570 -0.256 0.000 2.689 215 I HA 0.986 5.155 4.170 -0.001 0.000 0.299 215 I C 0.082 176.069 176.117 -0.217 0.000 1.059 215 I CA 0.156 61.321 61.300 -0.225 0.000 1.055 215 I CB 2.094 39.954 38.000 -0.233 0.000 1.243 215 I HN 0.813 nan 8.210 nan 0.000 0.425 216 G N 3.027 111.724 108.800 -0.172 0.000 2.342 216 G HA2 0.380 4.339 3.960 -0.001 0.000 0.297 216 G HA3 0.380 4.339 3.960 -0.001 0.000 0.297 216 G C -1.143 173.665 174.900 -0.153 0.000 1.313 216 G CA -0.153 44.844 45.100 -0.170 0.000 0.830 216 G HN 0.702 nan 8.290 nan 0.000 0.506 217 T N -0.888 113.581 114.554 -0.143 0.000 2.909 217 T HA 0.578 4.928 4.350 -0.001 0.000 0.286 217 T C -1.736 172.826 174.700 -0.230 0.000 1.002 217 T CA -1.373 60.623 62.100 -0.174 0.000 1.074 217 T CB 2.189 71.010 68.868 -0.080 0.000 0.984 217 T HN 0.132 nan 8.240 nan 0.000 0.495 218 P HA -0.015 nan 4.420 nan 0.000 0.216 218 P C 1.792 179.017 177.300 -0.126 0.000 1.150 218 P CA 1.149 64.117 63.100 -0.220 0.000 0.837 218 P CB -0.274 31.248 31.700 -0.297 0.000 0.786 219 G N -1.079 107.657 108.800 -0.107 0.000 2.404 219 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.215 219 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.215 219 G C 1.448 176.327 174.900 -0.035 0.000 1.174 219 G CA 1.338 46.428 45.100 -0.018 0.000 0.780 219 G HN 0.176 nan 8.290 nan 0.000 0.537 220 T N 0.866 115.369 114.554 -0.085 0.000 2.821 220 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 220 T C 2.538 177.038 174.700 -0.333 0.000 1.046 220 T CA 1.038 63.046 62.100 -0.153 0.000 1.139 220 T CB -0.165 68.582 68.868 -0.202 0.000 0.871 220 T HN 0.047 nan 8.240 nan 0.000 0.454 221 V N 1.745 121.474 119.914 -0.308 0.000 2.343 221 V HA -0.110 4.009 4.120 -0.001 0.000 0.247 221 V C 2.397 178.468 176.094 -0.040 0.000 1.051 221 V CA 1.234 63.378 62.300 -0.260 0.000 1.036 221 V CB -0.674 31.052 31.823 -0.162 0.000 0.654 221 V HN 0.332 nan 8.190 nan 0.000 0.451 222 L N 0.674 121.888 121.223 -0.015 0.000 2.046 222 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 222 L C 2.098 179.007 176.870 0.064 0.000 1.077 222 L CA 2.051 56.910 54.840 0.031 0.000 0.747 222 L CB -1.134 40.937 42.059 0.020 0.000 0.896 222 L HN 0.332 nan 8.230 nan 0.000 0.432 223 D N -1.021 119.424 120.400 0.075 0.000 2.104 223 D HA -0.239 4.401 4.640 -0.001 0.000 0.194 223 D C 1.976 178.377 176.300 0.169 0.000 0.994 223 D CA 1.515 55.578 54.000 0.105 0.000 0.830 223 D CB -0.489 40.392 40.800 0.135 0.000 0.959 223 D HN 0.439 nan 8.370 nan 0.000 0.452 224 W N 0.943 122.210 121.300 -0.055 0.000 2.363 224 W HA -0.091 4.568 4.660 -0.001 0.000 0.296 224 W C 2.459 178.985 176.519 0.011 0.000 1.212 224 W CA -0.090 57.248 57.345 -0.012 0.000 1.260 224 W CB -1.244 28.329 29.460 0.187 0.000 1.131 224 W HN 0.059 nan 8.180 nan 0.000 0.530 225 C N -0.054 119.394 119.300 0.247 0.000 2.522 225 C HA 0.045 4.504 4.460 -0.001 0.000 0.271 225 C C 2.151 177.179 174.990 0.063 0.000 1.425 225 C CA 1.092 60.192 59.018 0.137 0.000 1.751 225 C CB -1.752 26.045 27.740 0.095 0.000 1.775 225 C HN 0.361 nan 8.230 nan 0.000 0.557 226 S N -0.656 115.066 115.700 0.037 0.000 3.733 226 S HA 0.193 4.662 4.470 -0.001 0.000 0.178 226 S C 1.262 175.844 174.600 -0.030 0.000 1.032 226 S CA -0.232 57.970 58.200 0.003 0.000 1.191 226 S CB 0.030 63.234 63.200 0.008 0.000 1.657 226 S HN 0.208 nan 8.310 nan 0.000 0.863 227 K N 0.800 121.178 120.400 -0.037 0.000 2.054 227 K HA -0.211 4.109 4.320 -0.001 0.000 0.227 227 K C 1.924 178.445 176.600 -0.131 0.000 1.019 227 K CA 2.574 58.821 56.287 -0.068 0.000 0.978 227 K CB -0.864 31.600 32.500 -0.061 0.000 0.782 227 K HN 0.496 nan 8.250 nan 0.000 0.454 228 L N -0.439 120.638 121.223 -0.242 0.000 2.446 228 L HA 0.023 4.363 4.340 -0.001 0.000 0.219 228 L C 0.573 177.201 176.870 -0.403 0.000 1.116 228 L CA 0.354 54.886 54.840 -0.513 0.000 0.844 228 L CB -0.073 41.287 42.059 -1.165 0.000 0.970 228 L HN 0.311 nan 8.230 nan 0.000 0.457 229 K N -1.486 118.809 120.400 -0.174 0.000 3.160 229 K HA -0.228 4.092 4.320 -0.001 0.000 0.280 229 K C 0.654 177.332 176.600 0.129 0.000 1.154 229 K CA 0.407 56.686 56.287 -0.014 0.000 0.822 229 K CB -1.501 30.996 32.500 -0.005 0.000 1.239 229 K HN 0.100 nan 8.250 nan 0.000 0.489 230 F N 0.214 120.128 119.950 -0.060 0.000 2.234 230 F HA 0.168 4.695 4.527 -0.000 0.000 0.296 230 F C 1.249 177.030 175.800 -0.031 0.000 1.089 230 F CA 0.600 58.517 58.000 -0.139 0.000 1.343 230 F CB 0.168 38.929 39.000 -0.398 0.000 1.040 230 F HN 0.014 nan 8.300 nan 0.000 0.498 231 I N 0.026 120.753 120.570 0.262 0.000 2.509 231 I HA 0.165 4.334 4.170 -0.001 0.000 0.293 231 I C -0.792 175.397 176.117 0.120 0.000 1.020 231 I CA -1.043 60.378 61.300 0.202 0.000 1.088 231 I CB 1.960 40.122 38.000 0.269 0.000 1.267 231 I HN -0.295 nan 8.210 nan 0.000 0.430 232 D N 8.441 128.879 120.400 0.064 0.000 2.380 232 D HA 0.217 4.856 4.640 -0.001 0.000 0.230 232 D C -1.544 174.770 176.300 0.024 0.000 1.154 232 D CA -2.269 51.741 54.000 0.016 0.000 0.859 232 D CB 1.406 42.178 40.800 -0.045 0.000 1.045 232 D HN 0.224 nan 8.370 nan 0.000 0.495 233 P HA -0.065 nan 4.420 nan 0.000 0.229 233 P C 0.645 177.944 177.300 -0.003 0.000 1.160 233 P CA 0.496 63.609 63.100 0.020 0.000 0.777 233 P CB 0.355 32.055 31.700 0.000 0.000 0.814 234 K N 0.265 120.656 120.400 -0.016 0.000 2.574 234 K HA -0.016 4.304 4.320 -0.001 0.000 0.193 234 K C 1.608 178.200 176.600 -0.014 0.000 1.035 234 K CA 0.689 56.962 56.287 -0.023 0.000 0.982 234 K CB -0.032 32.450 32.500 -0.031 0.000 0.795 234 K HN 0.198 nan 8.250 nan 0.000 0.491 235 K N 0.172 120.571 120.400 -0.001 0.000 2.358 235 K HA 0.135 4.455 4.320 -0.001 0.000 0.200 235 K C -0.165 176.493 176.600 0.096 0.000 1.030 235 K CA -0.124 56.178 56.287 0.026 0.000 1.097 235 K CB 0.560 33.031 32.500 -0.047 0.000 0.862 235 K HN -0.019 nan 8.250 nan 0.000 0.534 236 I N 2.031 122.649 120.570 0.079 0.000 2.496 236 I HA -0.029 4.141 4.170 -0.001 0.000 0.285 236 I C 1.262 177.430 176.117 0.085 0.000 1.080 236 I CA 0.482 61.841 61.300 0.100 0.000 1.404 236 I CB 0.976 39.034 38.000 0.097 0.000 1.403 236 I HN -0.060 nan 8.210 nan 0.000 0.539 237 K N 3.837 124.295 120.400 0.096 0.000 2.276 237 K HA 0.261 4.581 4.320 -0.001 0.000 0.198 237 K C -0.362 176.293 176.600 0.092 0.000 1.052 237 K CA 0.570 56.907 56.287 0.082 0.000 0.984 237 K CB 0.463 33.010 32.500 0.078 0.000 0.836 237 K HN 0.349 nan 8.250 nan 0.000 0.490 238 V N 1.617 121.597 119.914 0.110 0.000 2.638 238 V HA 0.322 4.441 4.120 -0.001 0.000 0.306 238 V C -1.454 174.752 176.094 0.187 0.000 1.052 238 V CA -0.949 61.428 62.300 0.129 0.000 0.885 238 V CB 1.673 33.557 31.823 0.101 0.000 0.999 238 V HN 0.029 nan 8.190 nan 0.000 0.424 239 F N 5.310 125.266 119.950 0.010 0.000 2.449 239 F HA 0.803 5.330 4.527 -0.001 0.000 0.342 239 F C -0.618 175.167 175.800 -0.024 0.000 1.127 239 F CA -0.611 57.383 58.000 -0.011 0.000 0.975 239 F CB 1.628 40.617 39.000 -0.018 0.000 1.146 239 F HN 0.279 nan 8.300 nan 0.000 0.444 240 V N 6.904 126.508 119.914 -0.517 0.000 2.555 240 V HA 0.478 4.597 4.120 -0.001 0.000 0.302 240 V C -0.832 174.833 176.094 -0.716 0.000 1.038 240 V CA -0.796 61.191 62.300 -0.522 0.000 0.887 240 V CB 1.786 33.279 31.823 -0.551 0.000 0.991 240 V HN 0.542 nan 8.190 nan 0.000 0.434 241 L N 3.776 124.711 121.223 -0.481 0.000 2.318 241 L HA 0.497 4.836 4.340 -0.001 0.000 0.277 241 L C -0.307 176.488 176.870 -0.125 0.000 1.008 241 L CA -0.035 54.624 54.840 -0.303 0.000 0.846 241 L CB 1.206 43.169 42.059 -0.160 0.000 1.220 241 L HN 0.537 nan 8.230 nan 0.000 0.423 242 D N 3.448 123.744 120.400 -0.174 0.000 2.256 242 D HA 0.204 4.843 4.640 -0.001 0.000 0.250 242 D C 0.219 176.561 176.300 0.070 0.000 1.093 242 D CA 0.182 54.146 54.000 -0.061 0.000 0.882 242 D CB 0.861 41.601 40.800 -0.100 0.000 1.185 242 D HN 0.541 nan 8.370 nan 0.000 0.437 243 E N 1.619 121.911 120.200 0.153 0.000 2.389 243 E HA -0.299 4.050 4.350 -0.001 0.000 0.243 243 E C 0.976 177.672 176.600 0.159 0.000 1.154 243 E CA 0.455 56.949 56.400 0.156 0.000 0.723 243 E CB -1.776 27.995 29.700 0.118 0.000 1.261 243 E HN 0.550 nan 8.360 nan 0.000 0.390 244 A N 1.788 124.730 122.820 0.203 0.000 1.935 244 A HA -0.396 3.924 4.320 -0.001 0.000 0.224 244 A C 1.943 179.626 177.584 0.165 0.000 1.324 244 A CA 2.765 54.953 52.037 0.252 0.000 0.686 244 A CB -0.590 18.610 19.000 0.333 0.000 0.837 244 A HN 0.603 nan 8.150 nan 0.000 0.481 245 D N -0.209 120.287 120.400 0.159 0.000 2.104 245 D HA -0.125 4.515 4.640 -0.001 0.000 0.194 245 D C 1.763 178.099 176.300 0.060 0.000 0.994 245 D CA 1.748 55.809 54.000 0.102 0.000 0.830 245 D CB -1.270 39.600 40.800 0.118 0.000 0.959 245 D HN 0.309 nan 8.370 nan 0.000 0.452 246 V N 0.336 120.296 119.914 0.076 0.000 2.358 246 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 246 V C 2.672 178.799 176.094 0.055 0.000 1.047 246 V CA 1.752 64.087 62.300 0.059 0.000 1.035 246 V CB -0.639 31.228 31.823 0.074 0.000 0.658 246 V HN 0.091 nan 8.190 nan 0.000 0.452 247 M N 0.061 119.708 119.600 0.079 0.000 2.163 247 M HA -0.234 4.245 4.480 -0.001 0.000 0.258 247 M C 1.994 178.293 176.300 -0.002 0.000 1.071 247 M CA 2.169 57.526 55.300 0.096 0.000 1.093 247 M CB -0.617 32.034 32.600 0.086 0.000 1.285 247 M HN 0.207 nan 8.290 nan 0.000 0.420 248 I N -0.418 120.074 120.570 -0.128 0.000 2.264 248 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 248 I C 2.217 178.249 176.117 -0.142 0.000 1.111 248 I CA 1.318 62.474 61.300 -0.240 0.000 1.382 248 I CB -0.617 37.236 38.000 -0.245 0.000 1.060 248 I HN 0.456 nan 8.210 nan 0.000 0.418 249 A N -0.311 122.458 122.820 -0.085 0.000 2.067 249 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 249 A C 1.243 178.767 177.584 -0.101 0.000 1.158 249 A CA 1.023 53.017 52.037 -0.071 0.000 0.661 249 A CB -0.718 18.261 19.000 -0.036 0.000 0.801 249 A HN 0.351 nan 8.150 nan 0.000 0.452 250 T N 1.089 115.557 114.554 -0.143 0.000 2.817 250 T HA 0.326 4.675 4.350 -0.001 0.000 0.293 250 T C 0.081 174.585 174.700 -0.327 0.000 0.964 250 T CA -0.392 61.541 62.100 -0.279 0.000 1.085 250 T CB 1.022 69.584 68.868 -0.509 0.000 0.921 250 T HN 0.531 nan 8.240 nan 0.000 0.502 251 Q N 1.767 121.412 119.800 -0.258 0.000 2.304 251 Q HA 0.157 4.496 4.340 -0.001 0.000 0.315 251 Q C 1.364 177.245 176.000 -0.199 0.000 1.075 251 Q CA 1.392 57.087 55.803 -0.181 0.000 0.988 251 Q CB -0.354 28.308 28.738 -0.126 0.000 1.146 251 Q HN 1.046 nan 8.270 nan 0.000 0.383 252 G N 3.240 111.993 108.800 -0.078 0.000 2.320 252 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.242 252 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.242 252 G C 0.554 175.528 174.900 0.124 0.000 1.033 252 G CA 0.425 45.539 45.100 0.025 0.000 0.620 252 G HN 0.819 nan 8.290 nan 0.000 0.517 253 H N 0.460 119.496 119.070 -0.057 0.000 2.423 253 H HA 0.048 4.603 4.556 -0.001 0.000 0.297 253 H C 2.470 177.746 175.328 -0.088 0.000 1.075 253 H CA 1.857 57.872 56.048 -0.056 0.000 1.342 253 H CB -0.301 29.425 29.762 -0.061 0.000 1.395 253 H HN 0.682 nan 8.280 nan 0.000 0.530 254 Q N 0.432 120.198 119.800 -0.057 0.000 2.020 254 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 254 Q C 1.325 177.323 176.000 -0.003 0.000 0.982 254 Q CA 1.711 57.372 55.803 -0.236 0.000 0.838 254 Q CB 0.172 28.695 28.738 -0.358 0.000 0.899 254 Q HN 0.325 nan 8.270 nan 0.000 0.423 255 D N 0.002 120.410 120.400 0.013 0.000 2.144 255 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 255 D C 1.935 178.274 176.300 0.065 0.000 0.978 255 D CA 1.008 55.035 54.000 0.045 0.000 0.833 255 D CB -0.068 40.745 40.800 0.023 0.000 0.961 255 D HN 0.380 nan 8.370 nan 0.000 0.470 256 Q N 0.175 120.015 119.800 0.068 0.000 2.050 256 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 256 Q C 2.299 178.349 176.000 0.084 0.000 0.980 256 Q CA 1.385 57.225 55.803 0.063 0.000 0.840 256 Q CB 0.028 28.800 28.738 0.057 0.000 0.898 256 Q HN 0.107 nan 8.270 nan 0.000 0.424 257 S N 0.660 116.439 115.700 0.132 0.000 2.368 257 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 257 S C 1.920 176.645 174.600 0.209 0.000 1.030 257 S CA 0.899 59.235 58.200 0.227 0.000 0.999 257 S CB -0.192 63.222 63.200 0.356 0.000 0.844 257 S HN 0.284 nan 8.310 nan 0.000 0.459 258 I N 1.024 121.716 120.570 0.202 0.000 2.361 258 I HA -0.183 3.987 4.170 -0.001 0.000 0.251 258 I C 2.640 178.778 176.117 0.036 0.000 1.133 258 I CA 1.131 62.506 61.300 0.126 0.000 1.413 258 I CB -0.171 37.912 38.000 0.138 0.000 1.073 258 I HN 0.165 nan 8.210 nan 0.000 0.424 259 R N 0.308 120.831 120.500 0.039 0.000 2.115 259 R HA -0.013 4.326 4.340 -0.001 0.000 0.226 259 R C 2.238 178.525 176.300 -0.022 0.000 1.100 259 R CA 1.048 57.152 56.100 0.007 0.000 0.980 259 R CB -0.059 30.252 30.300 0.017 0.000 0.875 259 R HN 0.328 nan 8.270 nan 0.000 0.445 260 I N 0.239 120.800 120.570 -0.016 0.000 2.193 260 I HA -0.269 3.900 4.170 -0.001 0.000 0.240 260 I C 2.720 178.707 176.117 -0.216 0.000 1.084 260 I CA 1.012 62.275 61.300 -0.063 0.000 1.365 260 I CB -0.345 37.667 38.000 0.021 0.000 1.064 260 I HN 0.216 nan 8.210 nan 0.000 0.410 261 Q N 1.930 121.552 119.800 -0.296 0.000 2.112 261 Q HA -0.263 4.077 4.340 -0.001 0.000 0.206 261 Q C 2.248 178.076 176.000 -0.287 0.000 0.987 261 Q CA 2.248 57.759 55.803 -0.486 0.000 0.858 261 Q CB -0.197 28.354 28.738 -0.311 0.000 0.905 261 Q HN 0.586 nan 8.270 nan 0.000 0.420 262 R N 0.008 120.411 120.500 -0.161 0.000 2.237 262 R HA -0.084 4.255 4.340 -0.001 0.000 0.219 262 R C 2.055 178.292 176.300 -0.106 0.000 1.080 262 R CA 1.709 57.742 56.100 -0.112 0.000 0.995 262 R CB -0.587 29.672 30.300 -0.068 0.000 0.875 262 R HN 0.345 nan 8.270 nan 0.000 0.462 263 M N -0.156 119.374 119.600 -0.117 0.000 2.371 263 M HA 0.322 4.802 4.480 -0.001 0.000 0.246 263 M C -0.396 175.844 176.300 -0.100 0.000 1.103 263 M CA -0.057 55.191 55.300 -0.087 0.000 1.010 263 M CB 0.417 32.982 32.600 -0.059 0.000 1.457 263 M HN -0.078 nan 8.290 nan 0.000 0.486 264 L N 3.201 124.332 121.223 -0.153 0.000 2.436 264 L HA 0.428 4.767 4.340 -0.001 0.000 0.265 264 L C -1.882 174.931 176.870 -0.095 0.000 1.168 264 L CA -1.995 52.759 54.840 -0.144 0.000 0.815 264 L CB 0.066 41.975 42.059 -0.251 0.000 1.109 264 L HN 0.035 nan 8.230 nan 0.000 0.462 265 P HA 0.173 nan 4.420 nan 0.000 0.274 265 P C -0.019 177.257 177.300 -0.040 0.000 1.237 265 P CA -0.424 62.651 63.100 -0.041 0.000 0.793 265 P CB 0.859 32.547 31.700 -0.021 0.000 0.977 266 R N 1.306 121.786 120.500 -0.032 0.000 2.096 266 R HA -0.183 4.157 4.340 -0.001 0.000 0.240 266 R C 1.816 178.104 176.300 -0.019 0.000 1.139 266 R CA 2.214 58.296 56.100 -0.029 0.000 0.952 266 R CB -0.752 29.534 30.300 -0.023 0.000 0.854 266 R HN 0.628 nan 8.270 nan 0.000 0.436 267 N N 0.234 118.929 118.700 -0.009 0.000 2.575 267 N HA -0.088 4.652 4.740 -0.001 0.000 0.192 267 N C -0.172 175.345 175.510 0.011 0.000 1.200 267 N CA 0.135 53.186 53.050 0.002 0.000 0.897 267 N CB -0.713 37.779 38.487 0.008 0.000 0.990 267 N HN 0.120 nan 8.380 nan 0.000 0.449 268 C N 1.216 120.519 119.300 0.005 0.000 2.653 268 C HA 0.107 4.567 4.460 -0.001 0.000 0.421 268 C C 0.792 175.806 174.990 0.039 0.000 1.334 268 C CA -0.610 58.423 59.018 0.025 0.000 1.885 268 C CB -0.932 26.812 27.740 0.006 0.000 2.645 268 C HN 0.610 nan 8.230 nan 0.000 0.601 269 Q N 5.706 125.544 119.800 0.063 0.000 2.297 269 Q HA 0.352 4.691 4.340 -0.001 0.000 0.267 269 Q C -0.609 175.455 176.000 0.107 0.000 1.006 269 Q CA 0.315 56.161 55.803 0.071 0.000 0.896 269 Q CB 0.509 29.293 28.738 0.076 0.000 1.186 269 Q HN 0.753 nan 8.270 nan 0.000 0.392 270 M N 5.288 124.942 119.600 0.090 0.000 2.364 270 M HA 0.493 4.972 4.480 -0.001 0.000 0.334 270 M C -1.123 175.202 176.300 0.042 0.000 1.107 270 M CA -0.622 54.756 55.300 0.130 0.000 0.988 270 M CB 1.103 33.776 32.600 0.121 0.000 1.673 270 M HN 0.562 nan 8.290 nan 0.000 0.441 271 L N 4.030 125.257 121.223 0.005 0.000 2.431 271 L HA 0.734 5.073 4.340 -0.001 0.000 0.266 271 L C -1.168 175.577 176.870 -0.208 0.000 0.978 271 L CA -0.593 54.189 54.840 -0.097 0.000 0.822 271 L CB 2.902 45.013 42.059 0.086 0.000 1.310 271 L HN 0.696 nan 8.230 nan 0.000 0.409 272 L N 2.346 123.315 121.223 -0.424 0.000 2.431 272 L HA 0.697 5.036 4.340 -0.001 0.000 0.266 272 L C -1.792 174.747 176.870 -0.551 0.000 0.978 272 L CA -0.202 54.455 54.840 -0.306 0.000 0.822 272 L CB 2.196 44.164 42.059 -0.151 0.000 1.310 272 L HN 0.393 nan 8.230 nan 0.000 0.409 273 F N 2.913 122.873 119.950 0.015 0.000 2.547 273 F HA 0.705 5.231 4.527 -0.001 0.000 0.316 273 F C 0.054 175.930 175.800 0.127 0.000 1.121 273 F CA -0.476 57.567 58.000 0.072 0.000 0.911 273 F CB 2.324 41.367 39.000 0.072 0.000 1.179 273 F HN 0.394 nan 8.300 nan 0.000 0.443 274 S N 0.751 116.634 115.700 0.304 0.000 2.579 274 S HA 0.780 5.249 4.470 -0.001 0.000 0.272 274 S C 0.173 174.909 174.600 0.227 0.000 1.141 274 S CA 0.098 58.472 58.200 0.290 0.000 0.843 274 S CB 1.622 65.056 63.200 0.390 0.000 1.122 274 S HN 0.773 nan 8.310 nan 0.000 0.468 275 A N 2.094 125.029 122.820 0.193 0.000 1.878 275 A HA 0.304 4.623 4.320 -0.001 0.000 0.213 275 A C 1.093 178.766 177.584 0.149 0.000 1.192 275 A CA 1.156 53.278 52.037 0.141 0.000 0.619 275 A CB -1.024 18.044 19.000 0.113 0.000 0.837 275 A HN 0.755 nan 8.150 nan 0.000 0.446 276 T N -2.249 112.417 114.554 0.187 0.000 2.849 276 T HA 0.548 4.897 4.350 -0.001 0.000 0.276 276 T C -0.682 174.254 174.700 0.393 0.000 0.971 276 T CA 0.086 62.312 62.100 0.210 0.000 0.949 276 T CB 0.897 69.855 68.868 0.151 0.000 1.093 276 T HN 0.182 nan 8.240 nan 0.000 0.545 277 F N 0.611 120.603 119.950 0.069 0.000 2.598 277 F HA 0.243 4.769 4.527 -0.001 0.000 0.397 277 F C 0.150 176.000 175.800 0.083 0.000 1.402 277 F CA -0.641 57.412 58.000 0.089 0.000 1.072 277 F CB 0.230 39.263 39.000 0.056 0.000 2.048 277 F HN 0.504 nan 8.300 nan 0.000 0.492 278 E N -0.083 120.143 120.200 0.042 0.000 2.421 278 E HA 0.057 4.406 4.350 -0.001 0.000 0.253 278 E C 0.267 176.860 176.600 -0.012 0.000 1.277 278 E CA -0.188 56.224 56.400 0.020 0.000 0.968 278 E CB 0.676 30.394 29.700 0.030 0.000 1.040 278 E HN 0.184 nan 8.360 nan 0.000 0.512 279 D N 0.245 120.667 120.400 0.036 0.000 2.144 279 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 279 D C 2.044 178.389 176.300 0.074 0.000 0.978 279 D CA 1.491 55.549 54.000 0.097 0.000 0.833 279 D CB -0.449 40.409 40.800 0.096 0.000 0.961 279 D HN 0.368 nan 8.370 nan 0.000 0.470 280 S N 0.327 116.044 115.700 0.030 0.000 2.374 280 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 280 S C 2.182 176.795 174.600 0.021 0.000 1.037 280 S CA 1.346 59.555 58.200 0.014 0.000 1.024 280 S CB -0.828 62.368 63.200 -0.007 0.000 0.861 280 S HN 0.145 nan 8.310 nan 0.000 0.456 281 V N 0.594 120.497 119.914 -0.018 0.000 2.488 281 V HA -0.060 4.060 4.120 -0.001 0.000 0.246 281 V C 2.200 178.208 176.094 -0.143 0.000 1.046 281 V CA 1.514 63.792 62.300 -0.037 0.000 1.053 281 V CB -1.111 30.643 31.823 -0.114 0.000 0.679 281 V HN 0.721 nan 8.190 nan 0.000 0.458 282 W N 1.529 122.522 121.300 -0.512 0.000 2.355 282 W HA -0.195 4.465 4.660 -0.000 0.000 0.309 282 W C 2.296 178.716 176.519 -0.166 0.000 1.206 282 W CA 1.664 58.719 57.345 -0.485 0.000 1.284 282 W CB -0.035 29.204 29.460 -0.370 0.000 1.145 282 W HN 0.197 nan 8.180 nan 0.000 0.502 283 K N -0.352 119.900 120.400 -0.247 0.000 2.097 283 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 283 K C 1.954 178.441 176.600 -0.188 0.000 1.049 283 K CA 1.784 57.894 56.287 -0.295 0.000 0.933 283 K CB -0.825 31.619 32.500 -0.093 0.000 0.717 283 K HN 0.083 nan 8.250 nan 0.000 0.442 284 F N 1.917 121.745 119.950 -0.204 0.000 2.075 284 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 284 F C 2.152 177.856 175.800 -0.160 0.000 1.113 284 F CA 1.378 59.293 58.000 -0.141 0.000 1.218 284 F CB -0.728 38.221 39.000 -0.085 0.000 0.984 284 F HN -0.022 nan 8.300 nan 0.000 0.472 285 A N 0.178 122.763 122.820 -0.392 0.000 1.917 285 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 285 A C 2.162 179.471 177.584 -0.459 0.000 1.182 285 A CA 2.083 53.863 52.037 -0.428 0.000 0.633 285 A CB -1.012 17.909 19.000 -0.132 0.000 0.819 285 A HN 0.655 nan 8.150 nan 0.000 0.448 286 Q N -0.546 118.914 119.800 -0.567 0.000 2.124 286 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 286 Q C 2.009 177.812 176.000 -0.327 0.000 0.977 286 Q CA 1.611 57.112 55.803 -0.503 0.000 0.850 286 Q CB -0.187 28.175 28.738 -0.626 0.000 0.901 286 Q HN 0.656 nan 8.270 nan 0.000 0.429 287 K N -0.164 120.057 120.400 -0.298 0.000 2.211 287 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 287 K C 1.818 178.285 176.600 -0.220 0.000 1.050 287 K CA 1.026 57.190 56.287 -0.205 0.000 0.945 287 K CB 0.239 32.667 32.500 -0.121 0.000 0.732 287 K HN 0.051 nan 8.250 nan 0.000 0.451 288 V N 0.437 120.154 119.914 -0.328 0.000 2.949 288 V HA -0.008 4.112 4.120 -0.001 0.000 0.245 288 V C 0.576 176.576 176.094 -0.156 0.000 1.086 288 V CA 0.532 62.668 62.300 -0.272 0.000 1.097 288 V CB 1.001 32.524 31.823 -0.500 0.000 0.762 288 V HN -0.105 nan 8.190 nan 0.000 0.470 289 V N 3.914 123.723 119.914 -0.175 0.000 2.266 289 V HA 0.360 4.480 4.120 -0.001 0.000 0.271 289 V C -2.387 173.645 176.094 -0.104 0.000 1.032 289 V CA -1.750 60.487 62.300 -0.106 0.000 0.806 289 V CB 0.942 32.704 31.823 -0.102 0.000 1.052 289 V HN 0.293 nan 8.190 nan 0.000 0.449 290 P HA 0.207 nan 4.420 nan 0.000 0.271 290 P C -0.253 177.020 177.300 -0.045 0.000 1.218 290 P CA 0.178 63.237 63.100 -0.069 0.000 0.780 290 P CB 0.606 32.271 31.700 -0.059 0.000 0.901 291 D N -0.982 119.397 120.400 -0.036 0.000 2.697 291 D HA -0.110 4.529 4.640 -0.001 0.000 0.238 291 D C -2.018 174.278 176.300 -0.007 0.000 1.152 291 D CA 0.588 54.579 54.000 -0.016 0.000 0.666 291 D CB -1.359 39.433 40.800 -0.014 0.000 1.037 291 D HN 0.379 nan 8.370 nan 0.000 0.423 292 P HA 0.172 nan 4.420 nan 0.000 0.284 292 P C 0.154 177.471 177.300 0.029 0.000 1.258 292 P CA -0.462 62.645 63.100 0.010 0.000 0.824 292 P CB 0.928 32.641 31.700 0.022 0.000 1.038 293 N N 0.718 119.427 118.700 0.014 0.000 2.520 293 N HA 0.217 4.957 4.740 -0.001 0.000 0.273 293 N C -0.544 174.984 175.510 0.029 0.000 1.155 293 N CA -0.108 52.952 53.050 0.017 0.000 0.967 293 N CB 0.910 39.396 38.487 -0.002 0.000 1.092 293 N HN 0.164 nan 8.380 nan 0.000 0.457 294 V N 3.718 123.659 119.914 0.045 0.000 2.459 294 V HA 0.503 4.623 4.120 -0.001 0.000 0.295 294 V C 0.271 176.350 176.094 -0.025 0.000 1.029 294 V CA -0.656 61.664 62.300 0.035 0.000 0.874 294 V CB 1.576 33.459 31.823 0.099 0.000 0.985 294 V HN 0.478 nan 8.190 nan 0.000 0.438 295 I N 4.801 125.326 120.570 -0.076 0.000 2.465 295 I HA 0.517 4.687 4.170 -0.001 0.000 0.291 295 I C -0.294 175.726 176.117 -0.161 0.000 1.014 295 I CA -0.568 60.682 61.300 -0.083 0.000 1.093 295 I CB 1.894 39.867 38.000 -0.045 0.000 1.267 295 I HN 0.494 nan 8.210 nan 0.000 0.431 296 K N 6.063 126.376 120.400 -0.145 0.000 2.316 296 K HA 0.672 4.992 4.320 -0.001 0.000 0.251 296 K C -1.542 174.999 176.600 -0.098 0.000 0.934 296 K CA -0.988 55.194 56.287 -0.174 0.000 0.802 296 K CB 3.043 35.421 32.500 -0.203 0.000 1.171 296 K HN 0.239 nan 8.250 nan 0.000 0.426 297 L N 2.514 123.689 121.223 -0.080 0.000 2.372 297 L HA 0.326 4.665 4.340 -0.001 0.000 0.274 297 L C -1.003 175.843 176.870 -0.040 0.000 0.988 297 L CA -0.453 54.359 54.840 -0.047 0.000 0.833 297 L CB 1.312 43.355 42.059 -0.026 0.000 1.236 297 L HN 0.434 nan 8.230 nan 0.000 0.410 298 K N 3.889 124.267 120.400 -0.036 0.000 2.451 298 K HA 0.138 4.457 4.320 -0.001 0.000 0.280 298 K C 0.074 176.666 176.600 -0.013 0.000 1.020 298 K CA 0.005 56.277 56.287 -0.025 0.000 1.008 298 K CB 0.418 32.904 32.500 -0.024 0.000 0.917 298 K HN 0.561 nan 8.250 nan 0.000 0.478 299 R N 2.183 122.680 120.500 -0.005 0.000 2.679 299 R HA -0.029 4.311 4.340 -0.001 0.000 0.268 299 R C -0.270 176.030 176.300 0.000 0.000 1.044 299 R CA 0.596 56.697 56.100 0.003 0.000 1.105 299 R CB 0.559 30.866 30.300 0.012 0.000 0.989 299 R HN 0.765 nan 8.270 nan 0.000 0.447 300 E N 0.000 120.201 120.200 0.001 0.000 2.725 300 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 300 E CA 0.000 56.400 56.400 0.000 0.000 0.976 300 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 300 E HN 0.000 nan 8.360 nan 0.000 0.440